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	hartrees
Energy at 0K	-2812.714652
Energy at 298.15K
HF Energy	-2812.714652
Nuclear repulsion energy	256.501602

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3132	3132	6.36	88.11	0.21	0.35
2	A'	1287	1287	70.07	4.48	0.09	0.16
3	A'	1095	1095	274.75	1.03	0.72	0.84
4	A'	695	695	125.97	15.06	0.11	0.20
5	A'	578	578	5.77	2.50	0.15	0.27
6	A'	312	312	0.57	6.07	0.22	0.36
7	A"	1360	1360	7.73	2.77	0.75	0.86
8	A"	1113	1113	217.97	1.62	0.75	0.86
9	A"	308	308	0.12	1.02	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.426	-0.922	0.000
H2	-1.511	-0.987	0.000
Br3	0.077	0.971	0.000
F4	0.077	-1.525	1.088
F5	0.077	-1.525	-1.088

	C1	H2	Br3	F4	F5
C1		1.0860	1.9586	1.3420	1.3420
H2	1.0860		2.5204	1.9983	1.9983
Br3	1.9586	2.5204		2.7226	2.7226
F4	1.3420	1.9983	2.7226		2.1767
F5	1.3420	1.9983	2.7226	2.1767

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	108.310	H2	C1	F4	110.334
H2	C1	F5	110.334	Br3	C1	F4	109.737
Br3	C1	F5	109.737	F4	C1	F5	108.385

All results from a given calculation for CHBrF₂ (Methane, bromodifluoro-)

using model chemistry: B3LYP/daug-cc-pVTZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	1.161
2	H	0.510
3	Br	-0.375
4	F	-0.648
5	F	-0.648

	x	y	z	Total
	-1.397	0.010	0.000	1.398
CHELPG
AIM
ESP

	x	y	z
x	5.144	0.343	0.000
y	0.343	7.157	0.000
z	0.000	0.000	5.303

<r²>	127.438
(<r²>)^1/2	11.289

All results from a given calculation for CHBrF2 (Methane, bromodifluoro-)

using model chemistry: B3LYP/daug-cc-pVTZ

States and conformations

All results from a given calculation for CHBrF₂ (Methane, bromodifluoro-)